4-(cyclopropylmethyl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 730382
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(CN(C(=O)CCn2c(=O)cccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCn1ccccc1=O)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)17-14-22(12-9-20(26)23(17)13-16-6-7-16)19(25)8-11-21-10-4-3-5-18(21)24/h3-5,10,15-17H,6-9,11-14H2,1-2H3
• InChIKey: CGPRLKBJUGHCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(2-oxopyridin-1-yl)propanoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(2-oxopyridin-1(2H)-yl)propanoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86447096
• LogD (pH = 7.4): 0.8644717
• Log P: 0.8644717
• 摩尔折射率: 101.1286 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.84
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6